English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

A1C37

Summary

Name:	N~2~-(4-amino-1H-pyrazolo[4,3-c]pyridin-7-yl)-N~1~-{(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl}-N~1~-methylethanediamide
Formula:	C18 H16 F4 N6 O2
Formal charge:	0
Formula weight:	424.352 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N~2~-(4-amino-1H-pyrazolo[4,3-c]pyridin-7-yl)-N~1~-{(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl}-N~1~-methylethanediamide
OpenEye OEToolkits	3.1.0.0	~{N}-(4-azanyl-1~{H}-pyrazolo[4,3-c]pyridin-7-yl)-~{N}'-[(1~{R})-1-[2-fluoranyl-4-(trifluoromethyl)phenyl]ethyl]-~{N}'-methyl-ethanediamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1ccc(c(F)c1)C(C)N(C)C(=O)C(=O)Nc1cnc(N)c2cn[NH]c12
InChI	InChI	1.06	InChI=1S/C18H16F4N6O2/c1-8(10-4-3-9(5-12(10)19)18(20,21)22)28(2)17(30)16(29)26-13-7-24-15(23)11-6-25-27-14(11)13/h3-8H,1-2H3,(H2,23,24)(H,25,27)(H,26,29)/t8-/m1/s1
InChIKey	InChI	1.06	XVFVVJNKMHNTDM-MRVPVSSYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](N(C)C(=O)C(=O)Nc1cnc(N)c2cn[nH]c12)c3ccc(cc3F)C(F)(F)F
SMILES	CACTVS	3.385	C[CH](N(C)C(=O)C(=O)Nc1cnc(N)c2cn[nH]c12)c3ccc(cc3F)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H](c1ccc(cc1F)C(F)(F)F)N(C)C(=O)C(=O)Nc2cnc(c3c2[nH]nc3)N
SMILES	OpenEye OEToolkits	3.1.0.0	CC(c1ccc(cc1F)C(F)(F)F)N(C)C(=O)C(=O)Nc2cnc(c3c2[nH]nc3)N

254917

PDB entries from 2026-06-10

PDB statistics

PDBj update info

Contact PDBj

numon